De-O-Methyllasiodiplodin
PubChem CID: 14562695
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| Compound Synonyms | de-O-methyllasiodiplodin, 32885-82-8, (4S)-14,16-Dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one, (4S)-14,16-dihydroxy-4-methyl-3-oxabicyclo(10.4.0)hexadeca-1(12),13,15-trien-2-one, DTXSID001312913, HY-N7803, AKOS040761577, CS-0137931 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC2CCCCC12 |
| Np Classifier Class | Zearalenones |
| Deep Smiles | C[C@H]CCCCCCCccC=O)O%12))cO)ccc6)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1OCCCCCCCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O4 |
| Scaffold Graph Node Bond Level | O=C1OCCCCCCCCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFEVFCAOVZCHBN-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -3.496 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.867 |
| Synonyms | des-o-methyllasiodiplodin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | De-O-Methyllasiodiplodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.9125576 |
| Inchi | InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1 |
| Smiles | C[C@H]1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Macrolides |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all